(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid

C23H36O3 — CID 58193140

IUPAC(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESCCC/C=C(/C)[C@H]1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C23H36O3/c1-5-6-9-15(2)22-17(4)14-19-20(24)13-12-16(3)23(19)18(22)10-7-8-11-21(25)26/h7-11,16-20,22-24H,5-6,12-14H2,1-4H3,(H,25,26)/b10-7+,11-8+,15-9-/t16-,17-,18+,19-,20-,22+,23-/m0/s1
InChIKeyYKGAMASQROTYSR-LGWWIYAWSA-N
MW360.54 g/mol
LogP5.23
Rot. Bonds6

About (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid

(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid (PubChem CID 58193140) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
PubChem CID58193140
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid
SMILESCCC/C=C(/C)[C@H]1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C
InChIInChI=1S/C23H36O3/c1-5-6-9-15(2)22-17(4)14-19-20(24)13-12-16(3)23(19)18(22)10-7-8-11-21(25)26/h7-11,16-20,22-24H,5-6,12-14H2,1-4H3,(H,25,26)/b10-7+,11-8+,15-9-/t16-,17-,18+,19-,20-,22+,23-/m0/s1
InChIKeyYKGAMASQROTYSR-LGWWIYAWSA-N
XLogP5.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid (CID 58193140) is (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid is CCC/C=C(/C)[C@H]1[C@@H](/C=C/C=C/C(=O)O)[C@H]2[C@@H](C[C@@H]1C)[C@@H](O)CC[C@@H]2C.
What is the InChIKey of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
The InChIKey is YKGAMASQROTYSR-LGWWIYAWSA-N. The full InChI is InChI=1S/C23H36O3/c1-5-6-9-15(2)22-17(4)14-19-20(24)13-12-16(3)23(19)18(22)10-7-8-11-21(25)26/h7-11,16-20,22-24H,5-6,12-14H2,1-4H3,(H,25,26)/b10-7+,11-8+,15-9-/t16-,17-,18+,19-,20-,22+,23-/m0/s1.
What are the key properties of (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid?
(2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid has a molecular weight of 360.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[(1S,2R,3S,4aR,5S,8S,8aS)-2-[(Z)-hex-2-en-2-yl]-5-hydroxy-3,8-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]penta-2,4-dienoic acid is sourced from PubChem (CID 58193140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).